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TOPAS-Academic软件是Bruker-TOPAS软件基础上推出的对教育科研单元的全谱分析软件，用于对X射线衍射(XRD)谱线和对样品晶体结构进行分析
。

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介绍

TOPAS - Academic的 V7版此刻已经能够授予学位授予机构，大学、大学治理学院、尝试室和学堂
。TOPAS - Academic 了Bruker - axs TOPAS的职能，图形和OpenGL结构编纂器和查看器
。启动模式是实现TOPAS的职能
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什么是TOPAS-Academic？

TOPAS -Academic是基于Windows XP的(或稍后)通用的非线性推算机系统，由剧本说话驱动
。它的重要焦点是结晶学、固态化学和
。他的主题是由推算机代数系统封装的幼化例程;它是使主题依赖？槿鏡ietveld细化发光的基础
。重要职能:

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• 函数幼化的推算机代数系统，以及线性/非线性约束的利用
  。

• 一种用于尝试室x射线衍射、同步加快器、单晶体和中子固定波长和TOF数据的全职能Rietveld法式
  。

• 一种仿照退火算法，合用于系统，粉末、中子、中子和单晶数据的现实空间中的结构溶液
  。

• 索引算法
  。

• 叫TC的号令行法式
  。EXE了TA的内核，用于批处置
  。

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作用

• 对于在晶体学、固态化学、和职能幼化方面工作的科学家和博士来说，TOPAS -学术性钻研是有关课题
  。对助教的要求要晶体？，也不应向作者提供讲授辅助
  。
• 输入到TOPAS -学术-写INP剧本
• Bruker - axs TOPAS的电力用户使用启动模式，数据输入是通过编纂器来编写输入剧本INP体式的
  。有好的编纂器和援手系统，写INP剧本是直接的
  。
• 编纂是幼我的选择，进展用户都满足于的要求是不明智的
  。然而，为了规范INP文件的编纂，并激励使用好的编纂器和编纂macors的编纂器，开源编纂jEdit(凭据GNU通用公共的许可，GNU GPL)被推荐
  。

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TOPAS-Academic / TOPAS比力

• 对于一样的版本号，TA的内核和Bruker - axs TOPAS之间没有区别
  。TA是新的内核
  。

• 对于单晶细化、结构解决规划、中子TOF和非尺度Rietveld的细化，没有差距
  。

• 在若何处置数据输入若何处置峰值匹配方面有一些分歧
  。

• 对于尺度的Rietveld细化，TOPAS提供了Windows对话框的使用
  。

• 索引是分歧的，但在整体上是的
  。

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操作系统要求如下：

Version 7 runs 64 bit Windows?

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软件操作界面：

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职能简要概述：

以原子分辨率解析蛋白质

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使用Amazon Web Services进行云推算

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使用Amazon Web Services进行云推算

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PDF天生

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结构查看器

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【英文简介】

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Version 7 of TOPAS-Academic is now available to:

1) Degree-granting institutions comprising universities, university run institutes, laboratories and schools.

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2) Synchrotron and neutron research centers.

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In both cases use is for research purposes and not for commercial clients of the institution. TOPAS-Academic comprises all the functionality of BRUKER-AXS TOPAS operating in Launch mode including all graphics and OpenGL structure editor and viewer. Launch mode is where the full functionality of TOPAS is realized.

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What is TOPAS-Academic?

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TOPAS-Academic is a Windows based general non-linear least squares system driven by a scripting language. Its main focus is in crystallography, solid state chemistry and optimization. At the core of TA is its superb minimization routines wrapped by a computer algebra system; it is this foundation that makes subject dependent modules such as Rietveld refinement shine. The main features include:

Computer algebra system for function minimization and for the application of linear/non-linear constraints.

A fully functional Rietveld program for laboratory x-ray diffraction, synchrotron, single crystal and neutron fixed wavelength and TOF data.

A simulated annealing algorithm for all systems including structure solution in real space from powder, neutron, neutron TOF and single crystal data.

An indexing algorithm.

A command line program called TC.EXE which comprises the Kernel of TA; used for batch processing.

Tutorials describing the functionality of TOPAS-Academic, courtesy of John Evans, can be found here.

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Who is it for?

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TOPAS-Academic is for scientists and PhD students working in the fields of crystallography, solid state chemistry, optimization and function minimization in general. Requests for TA without crystallographic modules or as a teaching aid should be made to the author.

Input to TOPAS-Academic - Writing INP scripts

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TOPAS-Academic/TOPAS comparison?

• There is no difference between the kernel of TA and Bruker-AXS TOPAS for the same version number. TA will always comprise the latest kernel.

• There are no differences in regards to single crystal refinement, structure solution, neutron TOF and non-standard Rietveld refinement.

• There are some differences in how data input is handled for peak fitting as seen in the tutorials .

• For standard Rietveld refinement then TOPAS offers the use of Windows dialogs.

• Indexing is different but on the whole similar - again see the tutorials.

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